CID 586450

2-chloro-5-nitropyridine-3-carbonitrile

Structural Information

Molecular Formula
C6H2ClN3O2
SMILES
C1=C(C=NC(=C1C#N)Cl)[N+](=O)[O-]
InChI
InChI=1S/C6H2ClN3O2/c7-6-4(2-8)1-5(3-9-6)10(11)12/h1,3H
InChIKey
CSDMFMSXIUTEFJ-UHFFFAOYSA-N
Compound name
2-chloro-5-nitropyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

112
Patents

182.98355 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.990826 136.6
[M+Na]+ 205.972768 147.7
[M-H]- 181.976274 138.6
[M+NH4]+ 201.017373 153.2
[M+K]+ 221.946708 140.8
[M+H-H2O]+ 165.980810 128.8
[M+HCOO]- 227.981751 153.7
[M+CH3COO]- 241.997401 186.6
[M+Na-2H]- 203.958216 144.1
[M]+ 182.98300142 132.0
[M]- 182.98409858 132.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe